CID 19452

Disodium 4-hydroxy-3-((4'-((2-hydroxynaphthyl)azo)-2,2'-dimethyl(1,1'-biphenyl)-4-yl)azo)naphthalene-2,7-disulphonate

Structural Information

Molecular Formula
C34H26N4O8S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-32-28-6-4-3-5-21(28)7-14-30(32)39)8-11-26(19)27-12-9-24(16-20(27)2)36-38-33-31(48(44,45)46)18-22-17-25(47(41,42)43)10-13-29(22)34(33)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
JNFRVZYCBDOHFV-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

682.1192 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.12648 254.7
[M+Na]+ 705.10842 260.2
[M-H]- 681.11192 266.8
[M+NH4]+ 700.15302 253.8
[M+K]+ 721.08236 256.4
[M+H-H2O]+ 665.11646 242.0
[M+HCOO]- 727.11740 266.6
[M+CH3COO]- 741.13305 280.9
[M+Na-2H]- 703.09387 265.6
[M]+ 682.11865 262.7
[M]- 682.11975 262.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.